snowball - Cube Documentation¶

2D Depiction
- Molecule Annotation
- Molecule Depiction
- Molecule Highlighting
- Molecule Similarity Depiction
- Property Depiction
- Protein-Ligand Visualization
- Shape and Color Overlap Visualization
- Visualizing 3D Information
2D Similarity
- 2D Fingerprint
3D Similarity
- Electrostatics
- RMSD
- Shape
Cheminformatics
- Bemis Murcko Scoring
- Mol Title from String Field
- Rename A Field
- Atom-Bond Typing
- Atropisomerism
- Dipole Moment Calculation
- InChI
- Maximum Common Substructure Search
- Molecular Complexity
- Molecular Descriptor
- Molecule Alignment
- Molecule Annotation and Tagging
- Molecule Filtering
- Molecule Manipulation
- Molecule Naming
- Molecule Processing
- Molecule Property Calculation
- SMILES
- Substructure Search
Conformations
- Conformer Manipulation
Debugging
- Count Records
- Log Record Fields
Examples
- Index Generator
Floe Report
- Brood Report Cube
- Gameplan Report Cube
IO
- Writers
Library Design
- Apply ChEMBL Solubility Transformations
Ligand Based Design
- FastROCS
Ligand Modeling
- EON
- ForceField
- Freeform Conf
- Freeform Conf Advanced
- Freeform Solv
- Hermite
- Kriging
- PB-Electrostatics
- Quacpac
- ROCS
Ligand Preparation
- Check for Partial Charges
- Charging
- OMEGA
- Quacpac-prep
- ROCS-prep
- Szybki
- Zap
Logic
- Chunk
- Classification
- Field Conversion
- Field Manipulation
- Hit Lists
- Numeric Comparison
- Random Selection
- Record Manipulation
- String Comparison
- Switches
MMDS
- Deduplicate Family Trees
- Define family reference structure
- Gather All Family Trees
- Generate Family Tree Data
- Generate GtoP Family Data
- Data Load
- Data Preparation
Models
- Sorting Records by Index
- ShapeQuery
Protein Ligand
- Szybki
SiteHopper
- Prep
- Search
Spruce
- Biomodeling
- Format conversion
- Structure Preparation
Structure Based Design
- BintScore
- Brood
- Chemgauss4
- Dock
- Posit
- Szmap
Surface
- Invert Surface
- Is Surface Open
- Make Grid From Surface
- Make Spherical Surface
- Molecular Surface
- Polar Surface Area
- Rotate Surface
- Smooth Surface
- Split Surface By Atoms
- Surface Area
- Surface To Molecule Distance
- Surface Volume
- Transform Surface
- Translate Surface
Unclassified
- 2D Fragment Picker
- 2D Torsion Picker
- Assign design unit partial charges
- Bound Ligand Entropy
- Brood Fragment Selector
- Freeform Conf Restriction Energies
- Generate Targets Mixin
- MDL Query Editor
- Macrocycle Filter Cube
- Merge Fragments
- Multistate pKaModel-based Ionization States Enumeration
- Numeric Field To Constant Value Comparison
- Read Structure Collection Mixin
- Valence Screening Cube
Utility
- Add Boolean Field
- Add Design Unit Field
- Add Query Style
- Check Design Unit
- Convert Conformers to Mols
- Convert Shape Query to Record
- Dataset Reader Optional
- Dataset Size Router
- Design Unit Exception Handler
- Exception Handler
- Failure Report
- Failure Report
- Field Type Conversion Cube
- Find Ligand
- Find Protein
- Find Receptor
- Find ShapeQuery
- Loop database file look-up
- Molecule Counter
- Named Collection Reader
- Named Dataset Reader
- Named File Reader
- Pass Query molecules to top of output
- Pass Query to top of output
- Process Every N records
- Process N records
- Protein Preparation Issues Detector
- Protein Preparation Report
- Shard Reader Optional
- Single File Reader
- String Parameter to String Field
- Success Counter
- Success Counter
- Success Counter Shard